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High-throughput design of energetic molecules

文献类型：期刊论文

作者Liu, Jian7; Zhao, Shicao6; Duan, Bowen6; He, Xudong7; Yang, Chunming5; Pu, Xuemei4; Zhang, Xinben2; Xiao, Yonghao6; Nie, Fude7; Qian, Wen7
刊名JOURNAL OF MATERIALS CHEMISTRY A
出版日期2023-11-21
卷号11期号:45页码:25031-25044
ISSN号2050-7488
DOI10.1039/d3ta05002e
通讯作者Liu, Jian(ujian-12@caep.cn) ; Zhang, Chaoyang(chaoyangzhang@caep.cn)
英文摘要High-throughput design offers a promising way to expedite the de novo design of novel energetic molecules, but achieving this goal necessitates accurate methods for property prediction and efficient schemes for molecular screening. Two approaches for generating energetic molecules are proposed, based on a generative model and a fragment docking scheme, respectively. A high-throughput computation (HTC) workflow based on quantum chemistry is developed for energetic molecule design. Machine learning models are established for predicting crystal density, enthalpy of formation, R-NO2 bond dissociation energy, detonation velocity, detonation pressure, detonation heat, detonation volume and detonation temperature, yielding coefficients of determination (R2) of 0.928, 0.948, 0.984, 0.989, 0.986, 0.986, 0.990 and 0.995, respectively. Thereby, an easy-to-use platform named Energetic Materials Studio (EM-Studio) integrates all the methods and models. Therein, five modules, EM-Generator, EM-QC, EM-DB, EM-ML and EM-Visualizer, work for molecule generation, HTC-aided molecule design, data management, machine learning prediction, and human-computer interaction, respectively. The effectiveness and capabilities of EM-Studio in HTC- and AI-aided molecular design are demonstrated through two cases of fused-ring energetic molecules. High-throughput design of energetic molecules implemented by molecular docking, AI-aided molecular design, an automated computation workflow, a structure-property database, deep learning QSPRs and an easy-to-use platform.
WOS关键词ELECTRONIC-STRUCTURE ; PREDICTION ; DENSITY ; CHEMISTRY ; FUNCTIONALIZATION ; INFRASTRUCTURE ; SUBLIMATION ; SENSITIVITY ; DERIVATIVES ; EXPLOSIVES
资助项目The authors gratefully acknowledge the support of the Science Challenge Project (TZ-2018004).[TZ-2018004] ; Science Challenge Project
WOS研究方向Chemistry ; Energy & Fuels ; Materials Science
语种英语
WOS记录号WOS:001099270500001
出版者ROYAL SOC CHEMISTRY
源URL[http://119.78.100.183/handle/2S10ELR8/307884]  
专题中国科学院上海药物研究所
通讯作者Liu, Jian; Zhang, Chaoyang
作者单位1.Beijing Computat Sci Res Ctr, Beijing 100048, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201207, Peoples R China
3.Natl Supercomp Ctr Tianjin, Tianjin 300450, Peoples R China
4.Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China
5.Southwest Univ Sci & Technol, Sch Comp Sci & Technol, Mianyang 621010, Sichuan, Peoples R China
6.China Acad Engn Phys CAEP, Inst Comp Applicat, POB 919-1201, Mianyang 621900, Sichuan, Peoples R China
7.China Acad Engn Phys CAEP, Inst Chem Mat, POB 919-311, Mianyang 621999, Sichuan, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Jian,Zhao, Shicao,Duan, Bowen,et al. High-throughput design of energetic molecules[J]. JOURNAL OF MATERIALS CHEMISTRY A,2023,11(45):25031-25044.
APA Liu, Jian.,Zhao, Shicao.,Duan, Bowen.,He, Xudong.,Yang, Chunming.,...&Zhang, Chaoyang.(2023).High-throughput design of energetic molecules.JOURNAL OF MATERIALS CHEMISTRY A,11(45),25031-25044.
MLA Liu, Jian,et al."High-throughput design of energetic molecules".JOURNAL OF MATERIALS CHEMISTRY A 11.45(2023):25031-25044.

入库方式： OAI收割

来源：上海药物研究所

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